--- trunk/mdtools/md_code/Symplectic.cpp 2002/07/09 21:46:32 25 +++ trunk/mdtools/md_code/Symplectic.cpp 2002/11/21 20:33:06 184 @@ -4,8 +4,8 @@ #include "Integrator.hpp" #include "Thermo.hpp" #include "ReadWrite.hpp" +#include "simError.h" - extern "C"{ void v_constrain_a_( double &dt, int &n_atoms, double* mass, @@ -120,7 +120,7 @@ void Symplectic::integrate( void ){ double dt2; // half the dt double vx, vy, vz; // the velocities - double vx2, vy2, vz2; // the square of the velocities +// double vx2, vy2, vz2; // the square of the velocities double rx, ry, rz; // the postitions double ji[3]; // the body frame angular momentum @@ -147,7 +147,12 @@ void Symplectic::integrate( void ){ StatWriter* e_out = new StatWriter( entry_plug ); DumpWriter* dump_out = new DumpWriter( entry_plug ); + strcpy( checkPointMsg, "Fast foward!" ); + MPIcheckPoint(); + strcpy( checkPointMsg, "Fast fowarding!" ); + MPIcheckPoint(); + Atom** atoms = entry_plug->atoms; DirectionalAtom* dAtom; dt2 = 0.5 * dt; @@ -492,9 +497,9 @@ void Symplectic::integrate( void ){ atoms[i]->set_vy( vy ); atoms[i]->set_vz( vz ); - vx2 = vx * vx; - vy2 = vy * vy; - vz2 = vz * vz; +// vx2 = vx * vx; +// vy2 = vy * vy; +// vz2 = vz * vz; if( atoms[i]->isDirectional() ){